ethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate

C22H19N2O2+ — CID 3773991

IUPACethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[n+]1cc(-c2ccc3ccccc3n2)cc2ccccc21
InChIInChI=1S/C22H19N2O2/c1-2-26-22(25)15-24-14-18(13-17-8-4-6-10-21(17)24)20-12-11-16-7-3-5-9-19(16)23-20/h3-14H,2,15H2,1H3/q+1
InChIKeyZWMMDFFAURRVNU-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.91
Rot. Bonds4

About ethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate

ethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate (PubChem CID 3773991) has the molecular formula C22H19N2O2+ and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate
PubChem CID3773991
Molecular FormulaC22H19N2O2+
Molecular Weight343.41 g/mol
Exact Mass343.14
IUPAC Nameethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[n+]1cc(-c2ccc3ccccc3n2)cc2ccccc21
InChIInChI=1S/C22H19N2O2/c1-2-26-22(25)15-24-14-18(13-17-8-4-6-10-21(17)24)20-12-11-16-7-3-5-9-19(16)23-20/h3-14H,2,15H2,1H3/q+1
InChIKeyZWMMDFFAURRVNU-UHFFFAOYSA-N
XLogP3.91
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate?
The IUPAC name of ethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate (CID 3773991) is ethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate is CCOC(=O)C[n+]1cc(-c2ccc3ccccc3n2)cc2ccccc21.
What is the InChIKey of ethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate?
The InChIKey is ZWMMDFFAURRVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O2/c1-2-26-22(25)15-24-14-18(13-17-8-4-6-10-21(17)24)20-12-11-16-7-3-5-9-19(16)23-20/h3-14H,2,15H2,1H3/q+1.
What are the key properties of ethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate?
ethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate has a molecular weight of 343.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-quinolin-2-ylquinolin-1-ium-1-yl)acetate is sourced from PubChem (CID 3773991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).